Li2Co4O7F

High-Entropy Materials HEA

MP-ID: mp-780622 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li2Co4O7F

MP-ID

mp-780622

Elements

Sites

Density

4.6801

g/cm³

Volume

135.04

Å³

Cell a

5.7034

Cell b

5.7034

Cell c

5.7857

α Angle

60.46

β Angle

60.46

γ Angle

61.05

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.70	4.7441	100.0	(0,0,1)
18.87	4.7039	14.2	(1,0,0)
19.07	4.6549	7.9	(1,1,1)
21.71	4.0936	28.6	(1,0,1)
22.07	4.0284	15.7	(1,1,0)
30.92	2.8923	14.6	(1,1,2)
30.92	2.8919	32.4	(1,0,-1)
36.27	2.4768	16.4	(1,0,2)
36.34	2.4725	17.3	(1,-1,1)
36.53	2.4596	57.7	(2,0,1)
36.61	2.4547	6.7	(1,1,-1)
36.66	2.4511	18.0	(2,1,2)
36.89	2.4366	15.3	(2,1,0)
37.19	2.4175	28.4	(2,2,1)
37.93	2.3721	3.7	(0,0,2)
38.27	2.3520	8.1	(2,0,0)
38.69	2.3275	3.5	(2,2,2)
44.25	2.0468	39.5	(2,0,2)
45.01	2.0142	18.6	(2,2,0)
48.31	1.8838	1.3	(1,1,3)
48.62	1.8728	3.7	(2,0,-1)
48.78	1.8668	2.3	(2,2,3)
49.08	1.8561	1.5	(3,1,1)
49.34	1.8470	1.3	(3,2,2)

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Energy Properties

Formation Energy/atom

-1.56722

eV/atom

Energy/atom

-6.48878

eV/atom

Energy above Hull

0.0773

eV/atom

Uncorrected Energy

-5.6443

eV/atom

Volume/atom

9.65

Å³

c/a Ratio

1.0144

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

0.7073

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.024%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0026

smaller = more stable mixing

VEC

5.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.275

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzmsh aaaecvnt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780622

Reference Citation

The crystal structure and related material properties of Li2Co4O7F were obtained from the Materials Project database (MP-ID: mp-780622, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Li2Co4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70340836
_cell_length_b   5.70340836
_cell_length_c   5.78573842
_cell_angle_alpha   60.45770801
_cell_angle_beta   60.45770801
_cell_angle_gamma   61.05330043
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Co4O7F
_chemical_formula_sum   'Li2 Co4 O7 F1'
_cell_volume   135.04207951
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.49950200  0.49950200  0.00093000  1.0
  Li  Li1  1  0.88497600  0.88497600  0.86831800  1.0
  Co  Co2  1  0.11548400  0.11548400  0.13144900  1.0
  Co  Co3  1  0.49266100  0.00212900  0.49418200  1.0
  Co  Co4  1  0.00212900  0.49266100  0.49418200  1.0
  Co  Co5  1  0.50243800  0.50243800  0.50460900  1.0
  O  O6  1  0.74101600  0.74101600  0.28649300  1.0
  O  O7  1  0.75509700  0.29355000  0.70678000  1.0
  O  O8  1  0.29355000  0.75509700  0.70678000  1.0
  O  O9  1  0.70875800  0.24774100  0.29085100  1.0
  O  O10  1  0.25041700  0.25041700  0.28235000  1.0
  O  O11  1  0.24774100  0.70875800  0.29085100  1.0
  O  O12  1  0.25732700  0.25732800  0.71398500  1.0
  F  F13  1  0.74831600  0.74831600  0.72879300  1.0

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